1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one

C18H25ClO2 — CID 115796413

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
SMILESCCCCCCCCC(=O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C18H25ClO2/c1-2-3-4-5-6-7-8-17(20)13-15-12-16(19)11-14-9-10-21-18(14)15/h11-12H,2-10,13H2,1H3
InChIKeyXRKOZPYTRCDTTF-UHFFFAOYSA-N
MW308.85 g/mol
LogP5.14
Rot. Bonds9

About 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one (PubChem CID 115796413) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
PubChem CID115796413
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
SMILESCCCCCCCCC(=O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C18H25ClO2/c1-2-3-4-5-6-7-8-17(20)13-15-12-16(19)11-14-9-10-21-18(14)15/h11-12H,2-10,13H2,1H3
InChIKeyXRKOZPYTRCDTTF-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558182
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)propan-2-one
CID 116562535
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566712
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-thiophen-2-ylpentan-2-one
CID 105126597
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)octan-2-amine
CID 105031486
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
CID 103453608
1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one
CID 114279702
1-(3-bromo-5-methylphenyl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796534
5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran
CID 113403748
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
CID 113403387
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-methylphenyl)ethanone
CID 115796449

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one (CID 115796413) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one is CCCCCCCCC(=O)Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one?
The InChIKey is XRKOZPYTRCDTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-2-3-4-5-6-7-8-17(20)13-15-12-16(19)11-14-9-10-21-18(14)15/h11-12H,2-10,13H2,1H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one has a molecular weight of 308.85 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one is sourced from PubChem (CID 115796413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).